52072336 -OEChem-04262416273D 69 73 0 0 0 0 0 0 0999 V2000 8.1688 1.5764 -0.6570 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7062 -0.5828 0.0891 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2146 1.0874 2.0694 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0093 -2.0850 0.7879 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1457 1.4584 0.0079 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8578 1.0213 0.4282 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1506 -1.3463 -0.4252 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1815 -0.9337 -0.9740 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6518 0.3853 -0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5661 0.2561 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1182 0.7200 1.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5337 -0.1896 -0.9154 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8812 1.6129 1.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3047 0.7186 -0.9376 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1741 0.7875 0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5822 -1.2701 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5663 0.8250 0.9163 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1007 0.1159 -0.5625 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4622 -1.8724 -0.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5859 1.4142 -0.6302 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7646 -0.0754 -0.7218 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9142 -1.9705 -1.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2547 -1.8450 -0.5366 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7533 -2.5462 0.5329 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1925 -1.1217 -0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2465 -3.6165 1.3983 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4657 -0.4575 -0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7598 0.5471 -1.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4081 -0.8176 0.8499 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9959 1.1917 -0.9941 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6444 -0.1730 0.8914 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9383 0.8316 -0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1882 2.8135 -0.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2917 3.5406 0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7514 0.5989 -1.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8747 -0.2101 1.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8935 1.2220 1.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8955 -0.3305 -1.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2532 -1.1836 -0.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4909 1.7772 2.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1329 2.5959 0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5375 1.6745 -1.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5491 0.2268 -1.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9304 0.6111 1.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1382 1.8740 0.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5479 -1.6587 -0.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4712 -1.6051 1.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8709 0.5024 -0.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2307 0.4162 -1.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6547 -1.6711 -1.8901 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4856 -2.9607 -0.6925 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0539 1.9594 -1.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9562 1.8076 0.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7340 -0.4201 -0.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6147 -0.4380 -1.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9626 -1.5632 -2.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7232 -3.0467 -1.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2280 -3.9061 1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8821 -4.5042 1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2335 -3.2914 2.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0428 0.8398 -1.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2174 -1.5950 1.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1953 1.9482 -1.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3751 -0.4576 1.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3881 2.8326 -1.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2495 3.3417 -0.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3600 4.5826 -0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1129 3.5181 1.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2571 3.0533 0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 20 1 0 0 0 0 2 9 1 0 0 0 0 2 21 1 0 0 0 0 3 17 2 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 25 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 18 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 19 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 21 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 23 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 24 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 61 1 0 0 0 0 29 31 2 0 0 0 0 29 62 1 0 0 0 0 30 32 2 0 0 0 0 30 63 1 0 0 0 0 31 32 1 0 0 0 0 31 64 1 0 0 0 0 33 34 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 M END > 52072336 > 1.2 > 1 97 29 60 16 41 13 23 9 46 28 106 52 130 30 39 12 67 89 113 42 90 78 102 133 111 119 11 104 117 87 71 57 59 45 98 54 91 74 128 124 101 99 65 85 131 120 37 24 84 88 80 20 105 48 8 114 126 32 53 135 109 34 27 72 36 17 127 43 49 125 118 47 96 112 100 95 70 73 56 75 68 35 110 4 108 77 25 58 82 94 63 107 122 134 116 38 81 51 50 64 61 3 18 33 76 129 21 15 115 31 5 103 132 62 79 44 40 86 7 10 69 66 121 92 19 123 6 14 22 83 2 26 55 93 > 33 1 -0.56 10 0.06 13 0.3 14 0.3 17 0.57 18 0.27 19 0.27 2 -0.56 20 0.28 21 0.28 22 0.45 23 0.05 24 -0.04 25 0.43 26 0.18 27 0.05 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.08 33 0.28 4 -0.28 5 -0.36 6 -0.66 61 0.15 62 0.15 63 0.15 64 0.15 7 -0.81 8 -0.57 9 0.56 > 10 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 7 cation 5 1 2 9 20 21 rings 5 4 8 23 24 25 rings 6 27 28 29 30 31 32 rings 6 6 9 11 12 13 14 rings 6 7 10 15 16 18 19 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 031A8F9000000001 > 74.8522 > 50.8 > 10 15 18040713663131914451 10162869 55 12751237017845827856 10190206 1 17846222099657522929 10299344 5 16660359311943074354 10674148 151 18187924019711217904 11135609 99 7997673304330367873 11181472 205 18408605834385813832 11211813 89 18131354137819661424 11409948 35 18129666288813969662 11409948 41 15267072385130312700 11410812 94 14620524380900490499 11421887 21 17845376540988289441 11621639 179 18200307715563257437 12013929 2 18413110546541472366 13383668 40 18339362955987857238 1361 4 9871205937482884021 14068700 675 11887956566645927739 14856354 85 17313382395778098778 14918687 75 14418424325615214529 15142383 8 18272931657427183616 15183329 4 16845300470971114414 15264996 74 14907638748576862347 15289351 153 17703790288735119586 15320295 40 13183025116070908578 15350500 55 18411417285728651053 15444296 121 17458912651360999787 15461852 350 17988357178501753271 15890870 6 18411981343752076949 15979999 66 11815895669361827290 16087824 20 18412263896428670357 17686467 74 10375869671488191302 17852330 31 15141544544301574253 18335252 98 11530475628356547432 19315958 150 18335706009376350710 20105231 36 15791446024915534330 20156587 128 14907908124825377233 2026 5 9367350336540907269 21033648 29 18129085891948478666 21585482 111 18339360739784991429 21792934 111 17704065202251898632 21895431 317 11743569752312034844 21987483 16 8574717888977058748 22149856 69 13696134160513544846 23522609 53 17024326303610369790 23524908 199 17131837526032555932 24771293 8 18335137575925429989 249057 25 13686028660675169018 2747138 104 12396292669350350014 335507 130 12973603352742618962 3552219 110 15936126348787539140 3633792 109 16558757805822431862 439807 62 18412826877263955642 4461854 278 14201402681231993385 45270241 37 18260272984857955700 4760202 170 17060047173128603240 54039377 194 8934995967445084377 57303763 176 17059226834501069712 57359948 33 18340497707948371548 59682541 35 12107787428155113540 6009941 240 18410014381252419090 6086070 43 17131546258240844194 636775 8 8862944996088452001 6371380 46 17988922327647182642 6394761 36 17918276476358042120 6673363 416 18060414700517364209 9663363 56 8430319027022029211 9962374 69 11097867310471477411 9980921 7 18260259726331518581 > 655.41 36.34 2.93 1.25 1.48 0.47 -0.28 -31.33 1.67 -7.13 -0.55 0.71 0.07 1.35 > 1399.399 > 363.6 > 2 5 10 $$$$